N-{[7-(5-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-phenylcyclopropane-1-carboxamide

• ChemBase编号: 362117
• 分子式: C25H24N2O2
• 平均质量: 384.47026
• 单一同位素质量: 384.18377802
• SMILES: C1(CC1)(C(=O)NCC1Oc2c(c3ncc(cc3)C)cccc2C1)c1ccccc1
• Canonical SMILES: Cc1ccc(nc1)c1cccc2c1OC(C2)CNC(=O)C1(CC1)c1ccccc1
• InChI: InChI=1S/C25H24N2O2/c1-17-10-11-22(26-15-17)21-9-5-6-18-14-20(29-23(18)21)16-27-24(28)25(12-13-25)19-7-3-2-4-8-19/h2-11,15,20H,12-14,16H2,1H3,(H,27,28)
• InChIKey: FVLZNCGNFRZLJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(5-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-phenylcyclopropane-1-carboxamide
• IUPAC传统名: N-{[7-(5-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-phenylcyclopropane-1-carboxamide
• 别名: N-{[7-(5-methyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-phenylcyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.292236
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.7200303
• LogD (pH = 7.4): 4.735333
• Log P: 4.7355323
• 摩尔折射率: 112.5383 cm^3
• 极化性: 45.099155 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.44
• LOG S: -6.09
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5